Table 2.

The SBVS top-ranked FDA approved drugs and their inhibition of β-haematin formation and parasite activity in the CQ-sensitive (PfNF54) strain of P. falciparum.

Zinc Code	Binding Affinity	Drug	β-haematin IC50 (μM)	PfNF54 IC50 (µM)
zinc000001550499	−13.4	Cinacalcet	NA 1	-
zinc000052716421	−12.9	Flibanserin	NA 1	-
zinc000000601229	−12.3	Azelastine	NA 1	-
zinc000012503187	−12.3	Conivaptan	NA 1	-
zinc000022010649	−12.2	Panobinostat	- 2	-
zinc000003816514	−12	Rolapitant	- 2	-
zinc000003784182	−12	Adapalene	NA 1	-
zinc000003978005	−12	Dihydroergotamine	NA 1	-
zinc000019632618	−12	Imatinib	99.0 ± 4.76	3.9 ± 0.14
zinc000000968263	−11.9	Cyclobenzaprine	NA 1	-
zinc000003816287	−11.9	Axitinib	NA 1	-
zinc000027990463	−11.8	Lomitapide	68.2 ± 0.85	0.56 ± 0.10
zinc000006716957	−11.8	Nilotinib	7.3 ± 1.2	0.28 ± 0.02
zinc000001530977	−11.8	Naftifine	NA 1	-
zinc000011681563	−11.8	Netupitant	- 2	-
zinc000000025958	−11.7	Rucaparib	NA 1	-
zinc000000538312	−11.6	Risperidone	NA 1	-
zinc000068202099	−11.6	Sonidegib	NA 1	-
zinc000003776633	−11.5	Acrivastine	NA 1	-
zinc000003798734	−11.5	Acitretin	NA 1	-
zinc000000968264	−11.5	Cyproheptadine	NA 1	-
zinc000000001261	−11.4	Desloratadine	NA 1	-
zinc000001550477	−11.4	Lapatinib	5.43 ± 0.03	0.26 ± 0.07
zinc000003939013	−11.3	Fosaprepitant	NA 1	-
zinc000070466416	−11.2	Cabozantinib	- 2	-
zinc000001530886	−11.2	Telmisartan	51.07 ± 0.67	4.99 ± 1.7
zinc000019144231	−7.4	(S)-Chloroquine 3	- 2	-
zinc000019144226	−8	(R)-Chloroquine 3	- 2	-
-	-	(±)-Chloroquine 3	26 ± 0.26	0.015 ± 0.001

¹ not active at tested concentration of 150 μM. ² Not in stock at the time of the study. ³ CQ is available and tested as a racemate, but for docking, a specific enantiomer must be constructed. We therefore considered both enantiomers, which were docked separately.